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Pr3Nd2Dy5

Alexandria ALEX

Alex-ID: agm005607298 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Pr3Nd2Dy5
Alex-ID
agm005607298
Elements
3
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
680.82
ų
Cell a
9.3297
Å
Cell b
9.3267
Å
Cell c
11.2806
Å
α angle
123.56
°
β angle
123.57
°
γ angle
70.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Nd2Dy5
Pr
6.00 · 30.0%
Nd
4.00 · 20.0%
Dy
10.00 · 50.0%

Energy & Stability

Energy above hull
0.1841
eV/atom
Formation energy
0.1800
eV/atom
Corrected total energy
-90.2305
eV
Raw total energy
-90.2305
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0060
eV
DOS at Fermi level
31.7271
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_183_spg15

Decomposition

Pr3NdDy4 PrNd3Dy4

Computed at

2023-06-25 05:22:14.517984

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005607298).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm005607298
data_agm005607298
_cell_length_a     9.32967
_cell_length_b     9.32670
_cell_length_c     11.28055
_cell_angle_alpha  123.56238
_cell_angle_beta   123.56835
_cell_angle_gamma  70.29296
_cell_volume       680.82119
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Pr1 Pr 0.23038 0.98038 0.96076 1.00000
  Pr2 Pr 0.76962 0.01962 0.03924 1.00000
  Pr3 Pr 0.72890 0.47698 0.25182 1.00000
  Pr4 Pr 0.27110 0.52302 0.74818 1.00000
  Pr5 Pr 0.02292 0.77484 0.25181 1.00000
  Pr6 Pr 0.97708 0.22516 0.74819 1.00000
  Nd1 Nd 0.76750 0.01592 0.74020 1.00000
  Nd2 Nd 0.23250 0.98408 0.25980 1.00000
  Nd3 Nd 0.47270 0.72429 0.74020 1.00000
  Nd4 Nd 0.52730 0.27571 0.25980 1.00000
  Dy1 Dy 0.27399 0.52399 0.04797 1.00000
  Dy2 Dy 0.72601 0.47601 0.95203 1.00000
  Dy3 Dy 0.02622 0.77622 0.55245 1.00000
  Dy4 Dy 0.52879 0.27879 0.55759 1.00000
  Dy5 Dy 0.97378 0.22378 0.44755 1.00000
  Dy6 Dy 0.47121 0.72121 0.44241 1.00000
  Dy7 Dy 0.86208 0.60923 0.73080 1.00000
  Dy8 Dy 0.13792 0.39077 0.26920 1.00000
  Dy9 Dy 0.36873 0.12158 0.73080 1.00000
  Dy10 Dy 0.63127 0.87842 0.26920 1.00000
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